N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide

C12H20BrF2NO2 — CID 113468321

IUPACN-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide
SMILESCOCCN(CCBr)C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H20BrF2NO2/c1-18-9-8-16(7-6-13)11(17)10-2-4-12(14,15)5-3-10/h10H,2-9H2,1H3
InChIKeyQQZSLWMBHSDVTC-UHFFFAOYSA-N
MW328.20 g/mol
LogP2.68
Rot. Bonds6

About N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide

N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide (PubChem CID 113468321) has the molecular formula C12H20BrF2NO2 and a molecular weight of 328.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide
PubChem CID113468321
Molecular FormulaC12H20BrF2NO2
Molecular Weight328.20 g/mol
Exact Mass327.06
IUPAC NameN-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide
SMILESCOCCN(CCBr)C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H20BrF2NO2/c1-18-9-8-16(7-6-13)11(17)10-2-4-12(14,15)5-3-10/h10H,2-9H2,1H3
InChIKeyQQZSLWMBHSDVTC-UHFFFAOYSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyethyl)-N-ethyl-1,2,2,6,6-pentafluorocyclohexane-1-carboxamide
CID 18684107
N-(2-ethoxyethyl)-N-ethyl-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
CID 145840616
N-(2,2-dimethoxyethyl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide
CID 171075735
N-(2-cyanoethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78927058
Methyl 3-[(4,4-difluorocyclohexanecarbonyl)-(2-methoxyethyl)amino]propanoate
CID 81930439
N-(3-aminopropyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 81930600
N-(2-cyanoethyl)-N-(2-methoxyethyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81930921
N-(2-cyanoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 81931200
[2-(Bromomethyl)-5-methylmorpholin-4-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 81932214
N-ethyl-4,4-difluoro-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 81932319
4,4-difluoro-N-(2-hydroxyethyl)-N-methylcyclohexane-1-carboxamide
CID 81932356
Morpholin-4-yl-[4-(trifluoromethyl)cyclohexyl]methanone
CID 81932448

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide (CID 113468321) is N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide is COCCN(CCBr)C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide?
The InChIKey is QQZSLWMBHSDVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrF2NO2/c1-18-9-8-16(7-6-13)11(17)10-2-4-12(14,15)5-3-10/h10H,2-9H2,1H3.
What are the key properties of N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide?
N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide has a molecular weight of 328.20 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4,4-difluoro-N-(2-methoxyethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 113468321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).